{3-[(2-fluorophenyl)methyl]-1-(3-methoxy-4-methylbenzoyl)piperidin-3-yl}methanol

• ChemBase编号: 346584
• 分子式: C22H26FNO3
• 平均质量: 371.4451432
• 单一同位素质量: 371.18967192
• SMILES: N1(C(=O)c2cc(c(cc2)C)OC)CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(c(c1)OC)C)Cc1ccccc1F
• InChI: InChI=1S/C22H26FNO3/c1-16-8-9-17(12-20(16)27-2)21(26)24-11-5-10-22(14-24,15-25)13-18-6-3-4-7-19(18)23/h3-4,6-9,12,25H,5,10-11,13-15H2,1-2H3
• InChIKey: IKYRFQRHLXSWGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-fluorophenyl)methyl]-1-(3-methoxy-4-methylbenzoyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-fluorophenyl)methyl]-1-(3-methoxy-4-methylbenzoyl)piperidin-3-yl}methanol
• 别名: [3-(2-fluorobenzyl)-1-(3-methoxy-4-methylbenzoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6606314
• LogD (pH = 7.4): 3.6606317
• Log P: 3.6606317
• 摩尔折射率: 104.133 cm^3
• 极化性: 39.478367 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.66
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4